GENERAL INFO

Title: imf2nme2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H13F2N2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1317.98081028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7604 0.0001 0.0001 2.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4328 -73.7076 -82.0645 -0.0032 0.0005 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1317.98081028 Eh
Zero-point correction 0.177702 Eh
Thermal correction to Energy 0.195153 Eh
Thermal correction to Enthalpy 0.196097 Eh
Thermal correction to Gibbs Free Energy 0.130226 Eh
Sum of electronic and zero-point Energies -1317.803108 Eh
Sum of electronic and thermal Energies -1317.785657 Eh
Sum of electronic and thermal Enthalpies -1317.784713 Eh
Sum of electronic and thermal Free Energies -1317.850585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7603 0.0001 0.0001 2.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4328 -73.7076 -82.0645 -0.0032 0.0005 -0.0170

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